ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate

C30H23ClFN7O3 — CID 86301226

IUPACethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1
InChIInChI=1S/C30H23ClFN7O3/c1-2-42-30(41)20-5-9-24-25(14-20)35-29(34-24)27(13-18-3-7-22(32)8-4-18)38-12-11-19(15-28(38)40)23-16-21(31)6-10-26(23)39-17-33-36-37-39/h3-12,14-17,27H,2,13H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyTVBGHZZSWPKZRP-MHZLTWQESA-N
MW584.01 g/mol
LogP5.17
Rot. Bonds8

About ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate

ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 86301226) has the molecular formula C30H23ClFN7O3 and a molecular weight of 584.01 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate
PubChem CID86301226
Molecular FormulaC30H23ClFN7O3
Molecular Weight584.01 g/mol
Exact Mass583.15
IUPAC Nameethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1
InChIInChI=1S/C30H23ClFN7O3/c1-2-42-30(41)20-5-9-24-25(14-20)35-29(34-24)27(13-18-3-7-22(32)8-4-18)38-12-11-19(15-28(38)40)23-16-21(31)6-10-26(23)39-17-33-36-37-39/h3-12,14-17,27H,2,13H2,1H3,(H,34,35)/t27-/m0/s1
InChIKeyTVBGHZZSWPKZRP-MHZLTWQESA-N
XLogP5.17
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate (CID 86301226) is ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc([C@H](Cc3ccc(F)cc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1.
What is the InChIKey of ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is TVBGHZZSWPKZRP-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23ClFN7O3/c1-2-42-30(41)20-5-9-24-25(14-20)35-29(34-24)27(13-18-3-7-22(32)8-4-18)38-12-11-19(15-28(38)40)23-16-21(31)6-10-26(23)39-17-33-36-37-39/h3-12,14-17,27H,2,13H2,1H3,(H,34,35)/t27-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 584.01 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 86301226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).